Molecule card · MolClass #32911
22403154
22403154: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 22403154Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32911
- InChIKey
- JKIMHFDUQLHSGD-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)C2=C(C)NC(=C(C#N)C2(c1ccco1))SCc4cccc3ccccc34
- Standard InChI
- InChI=1S/C24H20N2O2S/c1-15-22(16(2)27)23(21-11-6-12-28-21)20(13-25)24(26-15)29-14-18-9-5-8-17-7-3-4-10-19(17)18/h3-12,23,26H,14H2,1-2H3
- Stored Murcko scaffold
- o1cccc1C2C=CNC(SCc3cccc4ccccc43)=C2
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 400.495 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.636
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Antifungal Pump Inhibitors
Dataset #18 · 22403154